N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine

C13H18ClN3O2 — CID 83009468

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine
SMILESCN1CCN(NCc2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C13H18ClN3O2/c1-16-2-4-17(5-3-16)15-8-10-6-11(14)13-12(7-10)18-9-19-13/h6-7,15H,2-5,8-9H2,1H3
InChIKeyCOIAKICPJZYSNY-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.32
Rot. Bonds3

About N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine (PubChem CID 83009468) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine
PubChem CID83009468
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine
SMILESCN1CCN(NCc2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C13H18ClN3O2/c1-16-2-4-17(5-3-16)15-8-10-6-11(14)13-12(7-10)18-9-19-13/h6-7,15H,2-5,8-9H2,1H3
InChIKeyCOIAKICPJZYSNY-UHFFFAOYSA-N
XLogP1.32
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpiperazin-1-amine
CID 83009957
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515128
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-1-amine
CID 83007068
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]morpholin-4-amine
CID 83009826
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 61350794
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43087581
2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 64868326
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine
CID 61365570
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 43749089
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
CID 78911417
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405385

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine (CID 83009468) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine is CN1CCN(NCc2cc(Cl)c3c(c2)OCO3)CC1.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine?
The InChIKey is COIAKICPJZYSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-16-2-4-17(5-3-16)15-8-10-6-11(14)13-12(7-10)18-9-19-13/h6-7,15H,2-5,8-9H2,1H3.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine has a molecular weight of 283.76 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine is sourced from PubChem (CID 83009468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).